7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

C32H34FN5O8S — CID 70688578

IUPAC7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H30FN5O5.CH4O3S/c32-26-12-24-28(38)25(31(39)40)15-37(22-8-9-22)29(24)34-30(26)36-14-21(13-33)27(16-36)35-42-18-20-6-10-23(11-7-20)41-17-19-4-2-1-3-5-19;1-5(2,3)4/h1-7,10-12,15,21-22H,8-9,13-14,16-18,33H2,(H,39,40);1H3,(H,2,3,4)/b35-27+;
InChIKeyGLUZDDNWECQUGV-QUJUETOBSA-N
MW667.72 g/mol
LogP3.62
Rot. Bonds10

About 7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid

7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (PubChem CID 70688578) has the molecular formula C32H34FN5O8S and a molecular weight of 667.72 g/mol. Its IUPAC name is 7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid.

Molecular Properties

Compound Name7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
PubChem CID70688578
Molecular FormulaC32H34FN5O8S
Molecular Weight667.72 g/mol
Exact Mass667.21
IUPAC Name7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C31H30FN5O5.CH4O3S/c32-26-12-24-28(38)25(31(39)40)15-37(22-8-9-22)29(24)34-30(26)36-14-21(13-33)27(16-36)35-42-18-20-6-10-23(11-7-20)41-17-19-4-2-1-3-5-19;1-5(2,3)4/h1-7,10-12,15,21-22H,8-9,13-14,16-18,33H2,(H,39,40);1H3,(H,2,3,4)/b35-27+;
InChIKeyGLUZDDNWECQUGV-QUJUETOBSA-N
XLogP3.62
TPSA186.64 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.72
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The IUPAC name of 7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid (CID 70688578) is 7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid.
What is the SMILES notation for 7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The canonical SMILES for 7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is CS(=O)(=O)O.NCC1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
The InChIKey is GLUZDDNWECQUGV-QUJUETOBSA-N. The full InChI is InChI=1S/C31H30FN5O5.CH4O3S/c32-26-12-24-28(38)25(31(39)40)15-37(22-8-9-22)29(24)34-30(26)36-14-21(13-33)27(16-36)35-42-18-20-6-10-23(11-7-20)41-17-19-4-2-1-3-5-19;1-5(2,3)4/h1-7,10-12,15,21-22H,8-9,13-14,16-18,33H2,(H,39,40);1H3,(H,2,3,4)/b35-27+;.
What are the key properties of 7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid?
7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid has a molecular weight of 667.72 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4Z)-3-(aminomethyl)-4-[(4-phenylmethoxyphenyl)methoxyimino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;methanesulfonic acid is sourced from PubChem (CID 70688578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).